[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C27H23ClN4O5 — CID 3398549

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H23ClN4O5/c1-17-13-14-21(22(15-17)32(35)36)29-26(33)24(20-11-7-4-8-12-20)37-27(34)23-18(2)30-31(25(23)28)16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,29,33)
InChIKeyNTCPBWPGAYXBNC-UHFFFAOYSA-N
MW518.96 g/mol
LogP5.65
Rot. Bonds8

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 3398549) has the molecular formula C27H23ClN4O5 and a molecular weight of 518.96 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID3398549
Molecular FormulaC27H23ClN4O5
Molecular Weight518.96 g/mol
Exact Mass518.14
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H23ClN4O5/c1-17-13-14-21(22(15-17)32(35)36)29-26(33)24(20-11-7-4-8-12-20)37-27(34)23-18(2)30-31(25(23)28)16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,29,33)
InChIKeyNTCPBWPGAYXBNC-UHFFFAOYSA-N
XLogP5.65
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 3398549) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1ccc(NC(=O)C(OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is NTCPBWPGAYXBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5/c1-17-13-14-21(22(15-17)32(35)36)29-26(33)24(20-11-7-4-8-12-20)37-27(34)23-18(2)30-31(25(23)28)16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,29,33).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 518.96 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 3398549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).